+Open data
-Basic information
Entry | Database: PDB / ID: 2xvn | ||||||
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Title | A. fumigatus chitinase A1 phenyl-methylguanylurea complex | ||||||
Components | ASPERGILLUS FUMIGATUS CHITINASE A1 | ||||||
Keywords | HYDROLASE / INHIBITOR | ||||||
Function / homology | Function and homology information chitinase / chitinase activity / chitin catabolic process / chitin binding / polysaccharide catabolic process / side of membrane / extracellular region / plasma membrane Similarity search - Function | ||||||
Biological species | ASPERGILLUS FUMIGATUS (mold) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 2.35 Å | ||||||
Authors | Rush, C.L. / Schuttelkopf, A.W. / Hurtado-Guerrero, R. / Blair, D.E. / Ibrahim, A.F.M. / Desvergnes, S. / Eggleston, I.M. / van Aalten, D.M.F. | ||||||
Citation | Journal: Chem.Biol. / Year: 2010 Title: Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor. Authors: Rush, C.L. / Schuttelkopf, A.W. / Hurtado-Guerrero, R. / Blair, D.E. / Ibrahim, A.F.M. / Desvergnes, S. / Eggleston, I.M. / Van Aalten, D.M.F. | ||||||
History |
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Remark 700 | SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA", "BA", "CA" IN EACH CHAIN ON SHEET ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA", "BA", "CA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2xvn.cif.gz | 169.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2xvn.ent.gz | 140.1 KB | Display | PDB format |
PDBx/mmJSON format | 2xvn.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2xvn_validation.pdf.gz | 464.6 KB | Display | wwPDB validaton report |
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Full document | 2xvn_full_validation.pdf.gz | 504.2 KB | Display | |
Data in XML | 2xvn_validation.xml.gz | 37.3 KB | Display | |
Data in CIF | 2xvn_validation.cif.gz | 51.8 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/xv/2xvn ftp://data.pdbj.org/pub/pdb/validation_reports/xv/2xvn | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
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2 |
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3 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments:
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-Components
#1: Protein | Mass: 33939.734 Da / Num. of mol.: 3 / Fragment: RESIDUES 29-307 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ASPERGILLUS FUMIGATUS (mold) / Production host: PICHIA PASTORIS (fungus) / References: UniProt: Q873Y0 #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 3.15 Å3/Da / Density % sol: 61.05 % / Description: NONE |
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-Data collection
Diffraction | Mean temperature: 287 K | |||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Type: ESRF / Wavelength: 0.931 | |||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||
Radiation wavelength | Wavelength: 0.931 Å / Relative weight: 1 | |||||||||||||||
Reflection twin |
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Reflection | Resolution: 2.35→30 Å / Num. obs: 51912 / % possible obs: 98.5 % / Observed criterion σ(I): 2 / Redundancy: 3 % / Rmerge(I) obs: 0.11 |
-Processing
Software | Name: REFMAC / Version: 5.5.0088 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Method to determine structure: OTHER Starting model: NONE Resolution: 2.35→12 Å / Cor.coef. Fo:Fc: 0.865 / Cor.coef. Fo:Fc free: 0.811 / SU B: 8.552 / SU ML: 0.208 / Cross valid method: THROUGHOUT / ESU R: 0.076 / ESU R Free: 0.057 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 17.07 Å2
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Refinement step | Cycle: LAST / Resolution: 2.35→12 Å
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Refine LS restraints |
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